Information card for entry 7155319

Structure parameters

• Formula: C12 H11 Br N2 O
• Calculated formula: C12 H11 Br N2 O
• SMILES: Brc1c2c(nccc2)c(NC(=O)CC)cc1
• Title of publication: Transition-metal-free oxidative C5 C-H-halogenation of 8-aminoquinoline amides using sodium halides.
• Authors of publication: Wang, Ying; Wang, Yang; Jiang, Kai; Zhang, Qian; Li, Dong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 10180 - 10184
• a: 8.473 ± 0.002 Å
• b: 19.517 ± 0.004 Å
• c: 7.043 ± 0.002 Å
• α: 90°
• β: 102.04 ± 0.03°
• γ: 90°
• Cell volume: 1139.1 ± 0.5 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No